N-[3-[4-amino-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI004168
- Name
- N-[3-[4-amino-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]prop-2-enamide
- Molecular Formula
- C27H20ClFN6O2
- Molecular Weight
- 514.13 g/mol
- Structure
-
- IUPAC Name
- N-[3-[4-amino-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C27H20ClFN6O2/c1-2-23(36)33-19-7-4-8-20(13-19)35-27-24(26(30)31-15-32-27)25(34-35)17-9-10-22(21(28)12-17)37-14-16-5-3-6-18(29)11-16/h2-13,15H,1,14H2,(H,33,36)(H2,30,31,32)
- InChI Key
- LCMNFVLLOYGYMM-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(-n2nc(-c3ccc(OCc4cccc(F)c4)c(Cl)c3)c3c(N)ncnc32)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
514.13 g/mol
Computed by RDKit
- logP
-
4.6
Computed by ALOGPS
- logS
-
-5.45
Computed by ALOGPS
- Heavy Atom Count
-
37
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
107.95 Å2
Computed by RDKit
3D Structure
Show Warhead
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.